methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate

C11H13FO5S — CID 23525863

IUPACmethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO5S/c1-11(14,10(13)17-2)7-18(15,16)9-5-3-8(12)4-6-9/h3-6,14H,7H2,1-2H3
InChIKeyKCKSHSGPFNASCJ-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.52
Rot. Bonds4

About methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate

methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate (PubChem CID 23525863) has the molecular formula C11H13FO5S and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
PubChem CID23525863
Molecular FormulaC11H13FO5S
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Namemethyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO5S/c1-11(14,10(13)17-2)7-18(15,16)9-5-3-8(12)4-6-9/h3-6,14H,7H2,1-2H3
InChIKeyKCKSHSGPFNASCJ-UHFFFAOYSA-N
XLogP0.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate (CID 23525863) is methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
The InChIKey is KCKSHSGPFNASCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5S/c1-11(14,10(13)17-2)7-18(15,16)9-5-3-8(12)4-6-9/h3-6,14H,7H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate?
methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate has a molecular weight of 276.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 23525863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).